CID 130387191

6-fluoro-3-(methoxycarbonyl)-2-methylbenzoic acid

Structural Information

Molecular Formula
C10H9FO4
SMILES
CC1=C(C=CC(=C1C(=O)O)F)C(=O)OC
InChI
InChI=1S/C10H9FO4/c1-5-6(10(14)15-2)3-4-7(11)8(5)9(12)13/h3-4H,1-2H3,(H,12,13)
InChIKey
IKYMUJRPSSABIJ-UHFFFAOYSA-N
Compound name
6-fluoro-3-methoxycarbonyl-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

212.0485 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.055776 139.5
[M+Na]+ 235.037718 148.8
[M-H]- 211.041224 141.4
[M+NH4]+ 230.082323 158.0
[M+K]+ 251.011658 147.4
[M+H-H2O]+ 195.045760 133.4
[M+HCOO]- 257.046701 160.5
[M+CH3COO]- 271.062351 185.5
[M+Na-2H]- 233.023166 141.7
[M]+ 212.04795142 141.0
[M]- 212.04904858 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe